45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.49 2005-09-23 20:31:02 chuckv Exp $, $Date: 2005-09-23 20:31:02 $, $Name: not supported by cvs2svn $, $Revision: 1.49 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.60 2005-10-18 15:01:42 chrisfen Exp $, $Date: 2005-10-18 15:01:42 $, $Name: not supported by cvs2svn $, $Revision: 1.60 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
58 |
|
use lj |
59 |
|
use sticky |
60 |
|
use electrostatic_module |
61 |
< |
use reaction_field_module |
62 |
< |
use gb_pair |
61 |
> |
use gayberne |
62 |
|
use shapes |
63 |
|
use vector_class |
64 |
|
use eam |
123 |
|
! Bit hash to determine pair-pair interactions. |
124 |
|
integer, dimension(:,:), allocatable :: InteractionHash |
125 |
|
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
126 |
< |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
127 |
< |
integer, dimension(:), allocatable :: groupToGtype |
128 |
< |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
126 |
> |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
127 |
> |
real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
128 |
> |
|
129 |
> |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
130 |
> |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
131 |
> |
|
132 |
> |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
133 |
> |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
134 |
|
type ::gtypeCutoffs |
135 |
|
real(kind=dp) :: rcut |
136 |
|
real(kind=dp) :: rcutsq |
184 |
|
|
185 |
|
if (.not. allocated(InteractionHash)) then |
186 |
|
allocate(InteractionHash(nAtypes,nAtypes)) |
187 |
+ |
else |
188 |
+ |
deallocate(InteractionHash) |
189 |
+ |
allocate(InteractionHash(nAtypes,nAtypes)) |
190 |
|
endif |
191 |
|
|
192 |
|
if (.not. allocated(atypeMaxCutoff)) then |
193 |
|
allocate(atypeMaxCutoff(nAtypes)) |
194 |
+ |
else |
195 |
+ |
deallocate(atypeMaxCutoff) |
196 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
197 |
|
endif |
198 |
|
|
199 |
|
do i = 1, nAtypes |
270 |
|
logical :: GtypeFound |
271 |
|
|
272 |
|
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
273 |
< |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
273 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
274 |
|
integer :: nGroupsInRow |
275 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
275 |
> |
integer :: nGroupsInCol |
276 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
277 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
278 |
|
real(kind=dp) :: biggestAtypeCutoff |
279 |
|
|
280 |
|
stat = 0 |
288 |
|
endif |
289 |
|
#ifdef IS_MPI |
290 |
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
291 |
+ |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
292 |
|
#endif |
293 |
|
nAtypes = getSize(atypes) |
294 |
|
! Set all of the initial cutoffs to zero. |
345 |
|
endif |
346 |
|
enddo |
347 |
|
|
348 |
< |
nGroupTypes = 0 |
348 |
> |
|
349 |
|
|
350 |
|
istart = 1 |
351 |
+ |
jstart = 1 |
352 |
|
#ifdef IS_MPI |
353 |
|
iend = nGroupsInRow |
354 |
+ |
jend = nGroupsInCol |
355 |
|
#else |
356 |
|
iend = nGroups |
357 |
+ |
jend = nGroups |
358 |
|
#endif |
359 |
|
|
360 |
|
!! allocate the groupToGtype and gtypeMaxCutoff here. |
361 |
< |
if(.not.allocated(groupToGtype)) then |
362 |
< |
allocate(groupToGtype(iend)) |
363 |
< |
allocate(groupMaxCutoff(iend)) |
364 |
< |
allocate(gtypeMaxCutoff(iend)) |
365 |
< |
groupMaxCutoff = 0.0_dp |
366 |
< |
gtypeMaxCutoff = 0.0_dp |
361 |
> |
if(.not.allocated(groupToGtypeRow)) then |
362 |
> |
! allocate(groupToGtype(iend)) |
363 |
> |
allocate(groupToGtypeRow(iend)) |
364 |
> |
else |
365 |
> |
deallocate(groupToGtypeRow) |
366 |
> |
allocate(groupToGtypeRow(iend)) |
367 |
|
endif |
368 |
+ |
if(.not.allocated(groupMaxCutoffRow)) then |
369 |
+ |
allocate(groupMaxCutoffRow(iend)) |
370 |
+ |
else |
371 |
+ |
deallocate(groupMaxCutoffRow) |
372 |
+ |
allocate(groupMaxCutoffRow(iend)) |
373 |
+ |
end if |
374 |
+ |
|
375 |
+ |
if(.not.allocated(gtypeMaxCutoffRow)) then |
376 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
377 |
+ |
else |
378 |
+ |
deallocate(gtypeMaxCutoffRow) |
379 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
380 |
+ |
endif |
381 |
+ |
|
382 |
+ |
|
383 |
+ |
#ifdef IS_MPI |
384 |
+ |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
385 |
+ |
if(.not.associated(groupToGtypeCol)) then |
386 |
+ |
allocate(groupToGtypeCol(jend)) |
387 |
+ |
else |
388 |
+ |
deallocate(groupToGtypeCol) |
389 |
+ |
allocate(groupToGtypeCol(jend)) |
390 |
+ |
end if |
391 |
+ |
|
392 |
+ |
if(.not.associated(groupToGtypeCol)) then |
393 |
+ |
allocate(groupToGtypeCol(jend)) |
394 |
+ |
else |
395 |
+ |
deallocate(groupToGtypeCol) |
396 |
+ |
allocate(groupToGtypeCol(jend)) |
397 |
+ |
end if |
398 |
+ |
if(.not.associated(gtypeMaxCutoffCol)) then |
399 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
400 |
+ |
else |
401 |
+ |
deallocate(gtypeMaxCutoffCol) |
402 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
403 |
+ |
end if |
404 |
+ |
|
405 |
+ |
groupMaxCutoffCol = 0.0_dp |
406 |
+ |
gtypeMaxCutoffCol = 0.0_dp |
407 |
+ |
|
408 |
+ |
#endif |
409 |
+ |
groupMaxCutoffRow = 0.0_dp |
410 |
+ |
gtypeMaxCutoffRow = 0.0_dp |
411 |
+ |
|
412 |
+ |
|
413 |
|
!! first we do a single loop over the cutoff groups to find the |
414 |
|
!! largest cutoff for any atypes present in this group. We also |
415 |
|
!! create gtypes at this point. |
416 |
|
|
417 |
|
tol = 1.0d-6 |
418 |
< |
|
418 |
> |
nGroupTypesRow = 0 |
419 |
> |
|
420 |
|
do i = istart, iend |
421 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
422 |
< |
groupMaxCutoff(i) = 0.0_dp |
422 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
423 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
424 |
|
atom1 = groupListRow(ia) |
425 |
|
#ifdef IS_MPI |
427 |
|
#else |
428 |
|
me_i = atid(atom1) |
429 |
|
#endif |
430 |
< |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
431 |
< |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
430 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
431 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
432 |
|
endif |
433 |
|
enddo |
434 |
|
|
435 |
< |
if (nGroupTypes.eq.0) then |
436 |
< |
nGroupTypes = nGroupTypes + 1 |
437 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
438 |
< |
groupToGtype(i) = nGroupTypes |
435 |
> |
if (nGroupTypesRow.eq.0) then |
436 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
437 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
438 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
439 |
|
else |
440 |
|
GtypeFound = .false. |
441 |
< |
do g = 1, nGroupTypes |
442 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
443 |
< |
groupToGtype(i) = g |
441 |
> |
do g = 1, nGroupTypesRow |
442 |
> |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
443 |
> |
groupToGtypeRow(i) = g |
444 |
|
GtypeFound = .true. |
445 |
|
endif |
446 |
|
enddo |
447 |
|
if (.not.GtypeFound) then |
448 |
< |
nGroupTypes = nGroupTypes + 1 |
449 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
450 |
< |
groupToGtype(i) = nGroupTypes |
448 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
449 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
450 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
451 |
> |
endif |
452 |
> |
endif |
453 |
> |
enddo |
454 |
> |
|
455 |
> |
#ifdef IS_MPI |
456 |
> |
do j = jstart, jend |
457 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
458 |
> |
groupMaxCutoffCol(j) = 0.0_dp |
459 |
> |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
460 |
> |
atom1 = groupListCol(ja) |
461 |
> |
|
462 |
> |
me_j = atid_col(atom1) |
463 |
> |
|
464 |
> |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
465 |
> |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
466 |
> |
endif |
467 |
> |
enddo |
468 |
> |
|
469 |
> |
if (nGroupTypesCol.eq.0) then |
470 |
> |
nGroupTypesCol = nGroupTypesCol + 1 |
471 |
> |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
472 |
> |
groupToGtypeCol(j) = nGroupTypesCol |
473 |
> |
else |
474 |
> |
GtypeFound = .false. |
475 |
> |
do g = 1, nGroupTypesCol |
476 |
> |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
477 |
> |
groupToGtypeCol(j) = g |
478 |
> |
GtypeFound = .true. |
479 |
> |
endif |
480 |
> |
enddo |
481 |
> |
if (.not.GtypeFound) then |
482 |
> |
nGroupTypesCol = nGroupTypesCol + 1 |
483 |
> |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
484 |
> |
groupToGtypeCol(j) = nGroupTypesCol |
485 |
|
endif |
486 |
|
endif |
487 |
|
enddo |
488 |
|
|
489 |
+ |
#else |
490 |
+ |
! Set pointers to information we just found |
491 |
+ |
nGroupTypesCol = nGroupTypesRow |
492 |
+ |
groupToGtypeCol => groupToGtypeRow |
493 |
+ |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
494 |
+ |
groupMaxCutoffCol => groupMaxCutoffRow |
495 |
+ |
#endif |
496 |
+ |
|
497 |
+ |
|
498 |
+ |
|
499 |
+ |
|
500 |
+ |
|
501 |
|
!! allocate the gtypeCutoffMap here. |
502 |
< |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
502 |
> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
503 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
504 |
|
!! map between groups of two types |
505 |
< |
|
506 |
< |
do i = 1, nGroupTypes |
507 |
< |
do j = 1, nGroupTypes |
505 |
> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
506 |
> |
|
507 |
> |
do i = 1, nGroupTypesRow |
508 |
> |
do j = 1, nGroupTypesCol |
509 |
|
|
510 |
|
select case(cutoffPolicy) |
511 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
512 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
512 |
> |
thisRcut = tradRcut |
513 |
|
case(MIX_CUTOFF_POLICY) |
514 |
< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
514 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
515 |
|
case(MAX_CUTOFF_POLICY) |
516 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
516 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
517 |
|
case default |
518 |
|
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
519 |
|
return |
533 |
|
endif |
534 |
|
enddo |
535 |
|
enddo |
536 |
< |
|
536 |
> |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
537 |
> |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
538 |
> |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
539 |
> |
#ifdef IS_MPI |
540 |
> |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
541 |
> |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
542 |
> |
#endif |
543 |
> |
groupMaxCutoffCol => null() |
544 |
> |
gtypeMaxCutoffCol => null() |
545 |
> |
|
546 |
|
haveGtypeCutoffMap = .true. |
547 |
|
end subroutine createGtypeCutoffMap |
548 |
|
|
680 |
|
|
681 |
|
haveSaneForceField = .true. |
682 |
|
|
565 |
– |
!! check to make sure the reaction field setting makes sense |
566 |
– |
|
567 |
– |
if (FF_uses_Dipoles) then |
568 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
569 |
– |
dielect = getDielect() |
570 |
– |
call initialize_rf(dielect) |
571 |
– |
endif |
572 |
– |
else |
573 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
574 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
575 |
– |
thisStat = -1 |
576 |
– |
haveSaneForceField = .false. |
577 |
– |
return |
578 |
– |
endif |
579 |
– |
endif |
580 |
– |
|
683 |
|
if (FF_uses_EAM) then |
684 |
|
call init_EAM_FF(my_status) |
685 |
|
if (my_status /= 0) then |
690 |
|
end if |
691 |
|
endif |
692 |
|
|
591 |
– |
if (FF_uses_GayBerne) then |
592 |
– |
call check_gb_pair_FF(my_status) |
593 |
– |
if (my_status .ne. 0) then |
594 |
– |
thisStat = -1 |
595 |
– |
haveSaneForceField = .false. |
596 |
– |
return |
597 |
– |
endif |
598 |
– |
endif |
599 |
– |
|
693 |
|
if (.not. haveNeighborList) then |
694 |
|
!! Create neighbor lists |
695 |
|
call expandNeighborList(nLocal, my_status) |
723 |
|
|
724 |
|
!! Stress Tensor |
725 |
|
real( kind = dp), dimension(9) :: tau |
726 |
< |
real ( kind = dp ) :: pot |
726 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
727 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
728 |
|
logical :: do_pot |
729 |
|
logical :: do_stress |
730 |
|
logical :: in_switching_region |
731 |
|
#ifdef IS_MPI |
732 |
< |
real( kind = DP ) :: pot_local |
732 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
733 |
|
integer :: nAtomsInRow |
734 |
|
integer :: nAtomsInCol |
735 |
|
integer :: nprocs |
881 |
|
q_group(:,j), d_grp, rgrpsq) |
882 |
|
#endif |
883 |
|
|
884 |
< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
884 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
885 |
|
if (update_nlist) then |
886 |
|
nlist = nlist + 1 |
887 |
|
|
1002 |
|
endif |
1003 |
|
end if |
1004 |
|
enddo |
1005 |
+ |
|
1006 |
|
enddo outer |
1007 |
|
|
1008 |
|
if (update_nlist) then |
1062 |
|
|
1063 |
|
if (do_pot) then |
1064 |
|
! scatter/gather pot_row into the members of my column |
1065 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
1066 |
< |
|
1065 |
> |
do i = 1,LR_POT_TYPES |
1066 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1067 |
> |
end do |
1068 |
|
! scatter/gather pot_local into all other procs |
1069 |
|
! add resultant to get total pot |
1070 |
|
do i = 1, nlocal |
1071 |
< |
pot_local = pot_local + pot_Temp(i) |
1071 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1072 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1073 |
|
enddo |
1074 |
|
|
1075 |
|
pot_Temp = 0.0_DP |
1076 |
< |
|
1077 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
1076 |
> |
do i = 1,LR_POT_TYPES |
1077 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1078 |
> |
end do |
1079 |
|
do i = 1, nlocal |
1080 |
< |
pot_local = pot_local + pot_Temp(i) |
1080 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1081 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1082 |
|
enddo |
1083 |
|
|
1084 |
|
endif |
1117 |
|
!! potential and torques: |
1118 |
|
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1119 |
|
#ifdef IS_MPI |
1120 |
< |
pot_local = pot_local + rfpot |
1120 |
> |
pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
1121 |
|
#else |
1122 |
< |
pot = pot + rfpot |
1122 |
> |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
1123 |
|
|
1124 |
|
#endif |
1125 |
|
endif |
1131 |
|
#ifdef IS_MPI |
1132 |
|
|
1133 |
|
if (do_pot) then |
1134 |
< |
pot = pot + pot_local |
1134 |
> |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
1135 |
> |
+ pot_local(1:LR_POT_TYPES) |
1136 |
|
!! we assume the c code will do the allreduce to get the total potential |
1137 |
|
!! we could do it right here if we needed to... |
1138 |
|
endif |
1158 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1159 |
|
eFrame, A, f, t, pot, vpair, fpair) |
1160 |
|
|
1161 |
< |
real( kind = dp ) :: pot, vpair, sw |
1161 |
> |
real( kind = dp ) :: vpair, sw |
1162 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1163 |
|
real( kind = dp ), dimension(3) :: fpair |
1164 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1165 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1191 |
|
iHash = InteractionHash(me_i, me_j) |
1192 |
|
|
1193 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1194 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1194 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1195 |
> |
pot(VDW_POT), f, do_pot) |
1196 |
|
endif |
1197 |
|
|
1198 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1199 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1200 |
< |
pot, eFrame, f, t, do_pot) |
1200 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1201 |
|
|
1202 |
|
if (electrostaticSummationMethod == REACTION_FIELD) then |
1203 |
|
|
1210 |
|
|
1211 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1212 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1213 |
< |
pot, A, f, t, do_pot) |
1213 |
> |
pot(HB_POT), A, f, t, do_pot) |
1214 |
|
endif |
1215 |
|
|
1216 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1217 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1218 |
< |
pot, A, f, t, do_pot) |
1218 |
> |
pot(HB_POT), A, f, t, do_pot) |
1219 |
|
endif |
1220 |
|
|
1221 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1222 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1223 |
< |
pot, A, f, t, do_pot) |
1223 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1224 |
|
endif |
1225 |
|
|
1226 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1227 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1228 |
< |
! pot, A, f, t, do_pot) |
1227 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1228 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1229 |
|
endif |
1230 |
|
|
1231 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1232 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1233 |
< |
do_pot) |
1232 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1233 |
> |
pot(METALLIC_POT), f, do_pot) |
1234 |
|
endif |
1235 |
|
|
1236 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1237 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1238 |
< |
pot, A, f, t, do_pot) |
1238 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1239 |
|
endif |
1240 |
|
|
1241 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1242 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1243 |
< |
pot, A, f, t, do_pot) |
1243 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1244 |
|
endif |
1245 |
|
|
1246 |
|
end subroutine do_pair |
1248 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1249 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1250 |
|
|
1251 |
< |
real( kind = dp ) :: pot, sw |
1251 |
> |
real( kind = dp ) :: sw |
1252 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1253 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1254 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1255 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1284 |
|
|
1285 |
|
subroutine do_preforce(nlocal,pot) |
1286 |
|
integer :: nlocal |
1287 |
< |
real( kind = dp ) :: pot |
1287 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1288 |
|
|
1289 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1290 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1290 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1291 |
|
endif |
1292 |
|
|
1293 |
|
|